Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCC(CC)(c1ccc2oc(C)cc2c1)c1c[nH]c2c(NS(C)(=O)=O)cccc12
InChiKey
ROLKMFZGADIDLN-UHFFFAOYSA-N
Route Signature
a2b58d891b8194e5e2819e7acc0497dac0e1e9d17e5a698e0d9e3bb5b01d7ab3
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_f125d0e3fabd1104e62c49da",
"signature": "a2b58d891b8194e5e2819e7acc0497dac0e1e9d17e5a698e0d9e3bb5b01d7ab3",
"contentHash": "438a7393deffeb5a53435441fd9b361b93153d8ba4d5d0c75a05f6fe4274a129",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_3c6be60645489669bc9fa49d",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-04876",
"moleculeId": "sa_079cf755163a1bd4afb03a9d",
"smiles": "CCC(CC)(c1ccc2oc(C)cc2c1)c1c[nH]c2c(NS(C)(=O)=O)cccc12",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_079cf755163a1bd4afb03a9d",
"inchikey": "ROLKMFZGADIDLN-UHFFFAOYSA-N",
"smiles": "CCC(CC)(c1ccc2oc(C)cc2c1)c1c[nH]c2c(NS(C)(=O)=O)cccc12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "15551",
"routeId": "sa_f125d0e3fabd1104e62c49da",
"moleculeId": "sa_079cf755163a1bd4afb03a9d",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_079cf755163a1bd4afb03a9d",
"inchikey": "ROLKMFZGADIDLN-UHFFFAOYSA-N",
"smiles": "CCC(CC)(c1ccc2oc(C)cc2c1)c1c[nH]c2c(NS(C)(=O)=O)cccc12"
},
"smiles": "CCC(CC)(c1ccc2oc(C)cc2c1)c1c[nH]c2c(NS(C)(=O)=O)cccc12",
"reactionStepId": "sa_cc011c0ac1ae307d9b73526c",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20060235222A1;1086;399138\",\"rsmi\":\"O[C:3]([CH2:2][CH3:1])([CH2:4][CH3:5])[c:6]1[cH:7][c:8]2[c:9]([cH:10][cH:11]1)[o:12][c:13]([CH3:14])[cH:15]2.[cH:16]1[cH:17][nH:18][c:19]2[c:20]([NH:21][S:22]([CH3:23])(=[O:24])=[O:25])[cH:26][cH:27][cH:28][c:29]12>ClCCl.O=C(O)C(F)(F)F>[CH3:1][CH2:2][C:3]([CH2:4][CH3:5])([c:6]1[cH:7][c:8]2[c:9]([cH:10][cH:11]1)[o:12][c:13]([CH3:14])[cH:15]2)[c:16]1[cH:17][nH:18][c:19]2[c:20]([NH:21][S:22]([CH3:23])(=[O:24])=[O:25])[cH:26][cH:27][cH:28][c:29]12\"},\"mapped_reaction_smiles\":\"O[C:3]([CH2:2][CH3:1])([CH2:4][CH3:5])[c:6]1[cH:7][c:8]2[c:9]([cH:10][cH:11]1)[o:12][c:13]([CH3:14])[cH:15]2.[cH:16]1[cH:17][nH:18][c:19]2[c:20]([NH:21][S:22]([CH3:23])(=[O:24])=[O:25])[cH:26][cH:27][cH:28][c:29]12>ClCCl.O=C(O)C(F)(F)F>[CH3:1][CH2:2][C:3]([CH2:4][CH3:5])([c:6]1[cH:7][c:8]2[c:9]([cH:10][cH:11]1)[o:12][c:13]([CH3:14])[cH:15]2)[c:16]1[cH:17][nH:18][c:19]2[c:20]([NH:21][S:22]([CH3:23])(=[O:24])=[O:25])[cH:26][cH:27][cH:28][c:29]12\"}",
"reactionStep": {
"id": "sa_cc011c0ac1ae307d9b73526c",
"reactionHash": "3d9223322a4c417c6b19b7c6de4e86a0cd76f8765031e6a497654d0fed1cd95c"
},
"children": [
{
"id": "15552",
"routeId": "sa_f125d0e3fabd1104e62c49da",
"moleculeId": "sa_abb6237de933505d330910a8",
"parentId": "15551",
"isLeaf": false,
"molecule": {
"id": "sa_abb6237de933505d330910a8",
"inchikey": "AODVXCIAPJNYJI-UHFFFAOYSA-N",
"smiles": "CCC(O)(CC)c1ccc2oc(C)cc2c1"
},
"smiles": "CCC(O)(CC)c1ccc2oc(C)cc2c1",
"reactionStepId": "sa_ba15b82ff6a217f97abe62f8",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20060235222A1;1083;399137\",\"rsmi\":\"Br[Mg][CH2:2][CH3:1].C1CO[CH2:5]C1.O([C:3](=[O:4])[c:7]1[cH:8][c:9]2[c:10]([cH:11][cH:12]1)[o:13][c:14]([CH3:15])[cH:16]2)[CH3:6]>>[CH3:1][CH2:2][C:3]([OH:4])([CH2:5][CH3:6])[c:7]1[cH:8][c:9]2[c:10]([cH:11][cH:12]1)[o:13][c:14]([CH3:15])[cH:16]2\"},\"mapped_reaction_smiles\":\"Br[Mg][CH2:2][CH3:1].C1CO[CH2:5]C1.O([C:3](=[O:4])[c:7]1[cH:8][c:9]2[c:10]([cH:11][cH:12]1)[o:13][c:14]([CH3:15])[cH:16]2)[CH3:6]>>[CH3:1][CH2:2][C:3]([OH:4])([CH2:5][CH3:6])[c:7]1[cH:8][c:9]2[c:10]([cH:11][cH:12]1)[o:13][c:14]([CH3:15])[cH:16]2\"}",
"reactionStep": {
"id": "sa_ba15b82ff6a217f97abe62f8",
"reactionHash": "1317fab34cd0e490d980caa53af859cc910d8d8e2d69df75d4ef6d991b665835"
},
"children": [
{
"id": "15553",
"routeId": "sa_f125d0e3fabd1104e62c49da",
"moleculeId": "sa_af1110ca6685f22394eba57e",
"parentId": "15552",
"isLeaf": true,
"molecule": {
"id": "sa_af1110ca6685f22394eba57e",
"inchikey": "JRCRSXNCAUQMOU-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc2oc(C)cc2c1"
},
"smiles": "COC(=O)c1ccc2oc(C)cc2c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "15554",
"routeId": "sa_f125d0e3fabd1104e62c49da",
"moleculeId": "sa_9352c4a09e0df35beadf9522",
"parentId": "15552",
"isLeaf": true,
"molecule": {
"id": "sa_9352c4a09e0df35beadf9522",
"inchikey": "TWTWFMUQSOFTRN-UHFFFAOYSA-M",
"smiles": "C[CH2][Mg][Br]"
},
"smiles": "C[CH2][Mg][Br]",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "15555",
"routeId": "sa_f125d0e3fabd1104e62c49da",
"moleculeId": "sa_247596aa973327abe43da694",
"parentId": "15552",
"isLeaf": true,
"molecule": {
"id": "sa_247596aa973327abe43da694",
"inchikey": "WYURNTSHIVDZCO-UHFFFAOYSA-N",
"smiles": "C1CCOC1"
},
"smiles": "C1CCOC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "15556",
"routeId": "sa_f125d0e3fabd1104e62c49da",
"moleculeId": "sa_bfd83aa0de9339381b7e6b0b",
"parentId": "15551",
"isLeaf": true,
"molecule": {
"id": "sa_bfd83aa0de9339381b7e6b0b",
"inchikey": "MEWQFKSUHJZGCA-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Nc1cccc2cc[nH]c12"
},
"smiles": "CS(=O)(=O)Nc1cccc2cc[nH]c12",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}